[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate

C7H9F3O3 — CID 67784801

IUPAC[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CCC(F)(F)[C@H](F)C1
InChIInChI=1S/C7H9F3O3/c8-5-3-4(13-6(11)12)1-2-7(5,9)10/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyXZELIRALLDGDRV-CRCLSJGQSA-N
MW198.14 g/mol
LogP2.21
Rot. Bonds1

About [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate

[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate (PubChem CID 67784801) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate
PubChem CID67784801
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate
SMILESO=C(O)O[C@H]1CCC(F)(F)[C@H](F)C1
InChIInChI=1S/C7H9F3O3/c8-5-3-4(13-6(11)12)1-2-7(5,9)10/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyXZELIRALLDGDRV-CRCLSJGQSA-N
XLogP2.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate?
The IUPAC name of [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate (CID 67784801) is [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate?
The canonical SMILES for [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate is O=C(O)O[C@H]1CCC(F)(F)[C@H](F)C1.
What is the InChIKey of [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate?
The InChIKey is XZELIRALLDGDRV-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-5-3-4(13-6(11)12)1-2-7(5,9)10/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1.
What are the key properties of [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate?
[(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate has a molecular weight of 198.14 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3,4,4-trifluorocyclohexyl] hydrogen carbonate is sourced from PubChem (CID 67784801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).